Matches in SemOpenAlex for { <https://semopenalex.org/work/W2801402921> ?p ?o ?g. }
- W2801402921 endingPage "1567" @default.
- W2801402921 startingPage "1561" @default.
- W2801402921 abstract "A detailed analysis of the electronic structure of the ground and first excited spin state of three diatomic molecules ( and ) under static applied electric field is performed at CCSD(T), DFT, MRCI and MRCI(Q) levels of theory. Our findings have revealed that by boosting the applied field one induces changes in the occupation numbers of molecular orbitals, giving rise to changes in the equilibrium geometry and in the HOMO–LUMO energy gap. Specifically, singlet to triplet spin transition can be induced by increasing the applied electric field beyond a critical value. Accordingly, affecting the accuracy of the widely used expression of energy expanded in Taylor series with respect to the applied electric field. © 2018 Wiley Periodicals, Inc." @default.
- W2801402921 created "2018-05-17" @default.
- W2801402921 creator A5001823828 @default.
- W2801402921 creator A5022218209 @default.
- W2801402921 creator A5030395045 @default.
- W2801402921 date "2018-04-20" @default.
- W2801402921 modified "2023-09-23" @default.
- W2801402921 title "Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions" @default.
- W2801402921 cites W1487183720 @default.
- W2801402921 cites W1935685639 @default.
- W2801402921 cites W1964486130 @default.
- W2801402921 cites W1969384622 @default.
- W2801402921 cites W1970229601 @default.
- W2801402921 cites W1975590659 @default.
- W2801402921 cites W1976483829 @default.
- W2801402921 cites W1981925319 @default.
- W2801402921 cites W1985405907 @default.
- W2801402921 cites W1987893387 @default.
- W2801402921 cites W1993077801 @default.
- W2801402921 cites W1996284682 @default.
- W2801402921 cites W1998004681 @default.
- W2801402921 cites W2001575431 @default.
- W2801402921 cites W2003544172 @default.
- W2801402921 cites W2014952955 @default.
- W2801402921 cites W2018216242 @default.
- W2801402921 cites W2020593826 @default.
- W2801402921 cites W2022950330 @default.
- W2801402921 cites W2024052022 @default.
- W2801402921 cites W2025030795 @default.
- W2801402921 cites W2032436962 @default.
- W2801402921 cites W2037365376 @default.
- W2801402921 cites W2048992719 @default.
- W2801402921 cites W2050738882 @default.
- W2801402921 cites W2052300030 @default.
- W2801402921 cites W2055908678 @default.
- W2801402921 cites W2056524828 @default.
- W2801402921 cites W2060608642 @default.
- W2801402921 cites W2062752087 @default.
- W2801402921 cites W2062852634 @default.
- W2801402921 cites W2066221272 @default.
- W2801402921 cites W2069006374 @default.
- W2801402921 cites W2082517885 @default.
- W2801402921 cites W2086080837 @default.
- W2801402921 cites W2086815992 @default.
- W2801402921 cites W2088723239 @default.
- W2801402921 cites W2090687941 @default.
- W2801402921 cites W2093711478 @default.
- W2801402921 cites W2107842599 @default.
- W2801402921 cites W2111497158 @default.
- W2801402921 cites W2116558736 @default.
- W2801402921 cites W2131028668 @default.
- W2801402921 cites W2163503654 @default.
- W2801402921 cites W2232875561 @default.
- W2801402921 cites W2336217417 @default.
- W2801402921 cites W2503005323 @default.
- W2801402921 cites W2546869243 @default.
- W2801402921 cites W2561878664 @default.
- W2801402921 cites W2614531954 @default.
- W2801402921 cites W2620904665 @default.
- W2801402921 cites W2620995847 @default.
- W2801402921 cites W2709937675 @default.
- W2801402921 cites W4211007953 @default.
- W2801402921 cites W642898364 @default.
- W2801402921 doi "https://doi.org/10.1002/jcc.25229" @default.
- W2801402921 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29676469" @default.
- W2801402921 hasPublicationYear "2018" @default.
- W2801402921 type Work @default.
- W2801402921 sameAs 2801402921 @default.
- W2801402921 citedByCount "14" @default.
- W2801402921 countsByYear W28014029212018 @default.
- W2801402921 countsByYear W28014029212019 @default.
- W2801402921 countsByYear W28014029212020 @default.
- W2801402921 countsByYear W28014029212021 @default.
- W2801402921 countsByYear W28014029212022 @default.
- W2801402921 countsByYear W28014029212023 @default.
- W2801402921 crossrefType "journal-article" @default.
- W2801402921 hasAuthorship W2801402921A5001823828 @default.
- W2801402921 hasAuthorship W2801402921A5022218209 @default.
- W2801402921 hasAuthorship W2801402921A5030395045 @default.
- W2801402921 hasConcept C111806078 @default.
- W2801402921 hasConcept C121332964 @default.
- W2801402921 hasConcept C14158195 @default.
- W2801402921 hasConcept C147120987 @default.
- W2801402921 hasConcept C147597530 @default.
- W2801402921 hasConcept C181500209 @default.
- W2801402921 hasConcept C184779094 @default.
- W2801402921 hasConcept C185592680 @default.
- W2801402921 hasConcept C189394030 @default.
- W2801402921 hasConcept C202444582 @default.
- W2801402921 hasConcept C32909587 @default.
- W2801402921 hasConcept C33062035 @default.
- W2801402921 hasConcept C33923547 @default.
- W2801402921 hasConcept C60799052 @default.
- W2801402921 hasConcept C62520636 @default.
- W2801402921 hasConcept C69523127 @default.
- W2801402921 hasConcept C86025842 @default.
- W2801402921 hasConcept C9652623 @default.
- W2801402921 hasConceptScore W2801402921C111806078 @default.